6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid

C9H13NO3 — CID 44827693

IUPAC6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCN1CC(C(=O)O)CCC1=O
InChIInChI=1S/C9H13NO3/c1-2-5-10-6-7(9(12)13)3-4-8(10)11/h2,7H,1,3-6H2,(H,12,13)
InChIKeyAOFDOEKCFHBUKP-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds3

About 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid

6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 44827693) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID44827693
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCN1CC(C(=O)O)CCC1=O
InChIInChI=1S/C9H13NO3/c1-2-5-10-6-7(9(12)13)3-4-8(10)11/h2,7H,1,3-6H2,(H,12,13)
InChIKeyAOFDOEKCFHBUKP-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid (CID 44827693) is 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid is C=CCN1CC(C(=O)O)CCC1=O.
What is the InChIKey of 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is AOFDOEKCFHBUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-5-10-6-7(9(12)13)3-4-8(10)11/h2,7H,1,3-6H2,(H,12,13).
What are the key properties of 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid?
6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 44827693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).